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	hartrees
Energy at 0K	-35.180361
Energy at 298.15K	-35.183733
Nuclear repulsion energy	53.675116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3095	7.64
2	A'	3180	3045	32.70
3	A'	3066	2936	46.79
4	A'	2140	2049	547.98
5	A'	1514	1450	10.75
6	A'	1435	1374	4.67
7	A'	1398	1339	8.46
8	A'	1161	1112	4.64
9	A'	1099	1052	19.87
10	A'	909	870	2.93
11	A'	620	594	6.82
12	A'	206	197	1.91
13	A"	3147	3013	40.30
14	A"	1496	1433	15.31
15	A"	1055	1010	0.11
16	A"	630	603	101.31
17	A"	466	446	0.54
18	A"	139	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	-0.387	0.000
C2	0.000	0.774	0.000
C3	1.529	0.822	0.000
O4	-1.283	-1.435	0.000
H5	-0.581	1.698	0.000
H6	1.971	-0.184	0.000
H7	1.899	1.354	0.892
H8	1.899	1.354	-0.892

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3471	2.5208	1.2075	2.0868	2.6626	3.2398	3.2398
C2	1.3471		1.5295	2.5545	1.0912	2.1920	2.1769	2.1769
C3	2.5208	1.5295		3.6053	2.2845	1.0992	1.1025	1.1025
O4	1.2075	2.5545	3.6053		3.2102	3.4862	4.3242	4.3242
H5	2.0868	1.0912	2.2845	3.2102		3.1713	2.6584	2.6584
H6	2.6626	2.1920	1.0992	3.4862	3.1713		1.7794	1.7794
H7	3.2398	2.1769	1.1025	4.3242	2.6584	1.7794		1.7835
H8	3.2398	2.1769	1.1025	4.3242	2.6584	1.7794	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.278	C1	C2	H5	117.324
C2	C1	O4	179.269	C2	C3	H6	111.957
C2	C3	H7	110.556	C2	C3	H8	110.556
C3	C2	H5	120.398	H6	C3	H7	107.833
H6	C3	H8	107.833	H7	C3	H8	107.958

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B1B95/CEP-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.228
2	C	-0.115
3	C	-0.465
4	O	0.035
5	H	0.285
6	H	0.180
7	H	0.155
8	H	0.155

	x	y	z	Total
	1.482	1.978	0.000	2.471
CHELPG
AIM
ESP

	x	y	z
x	5.227	2.005	0.000
y	2.005	6.232	0.000
z	0.000	0.000	2.958

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)